N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}oxane-2-carboxamide

• ChemBase编号: 771859
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O2/c1-12-10-19-21(11-13-5-4-6-14(18)9-13)16(12)20-17(22)15-7-2-3-8-23-15/h4-6,9-10,15H,2-3,7-8,11H2,1H3,(H,20,22)
• InChIKey: VUVRJOVSZJFXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}oxane-2-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}oxane-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9968472
• LogD (pH = 7.4): 2.9969032
• Log P: 2.9969046
• 摩尔折射率: 97.2886 cm^3
• 极化性: 32.16237 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.13
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4